(3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-6-methyl-3-phenyl-4,7-dihydro-2H-azepin-3-ol

C23H35NO2 — CID 11485113

IUPAC(3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-6-methyl-3-phenyl-4,7-dihydro-2H-azepin-3-ol
SMILESCC1=CC[C@](O)(c2ccccc2)CN(C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2O)C1
InChIInChI=1S/C23H35NO2/c1-17-10-11-20(21(25)14-17)22(3,4)24-15-18(2)12-13-23(26,16-24)19-8-6-5-7-9-19/h5-9,12,17,20-21,25-26H,10-11,13-16H2,1-4H3/t17-,20-,21-,23-/m1/s1
InChIKeyGWKWVNGRIVJHJI-XMXZMMKCSA-N
MW357.54 g/mol
LogP4.10
Rot. Bonds3

About (3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-6-methyl-3-phenyl-4,7-dihydro-2H-azepin-3-ol

(3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-6-methyl-3-phenyl-4,7-dihydro-2H-azepin-3-ol (PubChem CID 11485113) has the molecular formula C23H35NO2 and a molecular weight of 357.54 g/mol. Its IUPAC name is (3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-6-methyl-3-phenyl-4,7-dihydro-2H-azepin-3-ol.

Molecular Properties

Compound Name(3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-6-methyl-3-phenyl-4,7-dihydro-2H-azepin-3-ol
PubChem CID11485113
Molecular FormulaC23H35NO2
Molecular Weight357.54 g/mol
Exact Mass357.27
IUPAC Name(3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-6-methyl-3-phenyl-4,7-dihydro-2H-azepin-3-ol
SMILESCC1=CC[C@](O)(c2ccccc2)CN(C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2O)C1
InChIInChI=1S/C23H35NO2/c1-17-10-11-20(21(25)14-17)22(3,4)24-15-18(2)12-13-23(26,16-24)19-8-6-5-7-9-19/h5-9,12,17,20-21,25-26H,10-11,13-16H2,1-4H3/t17-,20-,21-,23-/m1/s1
InChIKeyGWKWVNGRIVJHJI-XMXZMMKCSA-N
XLogP4.10
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-6-methyl-3-phenyl-4,7-dihydro-2H-azepin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-6-methyl-3-phenyl-4,7-dihydro-2H-azepin-3-ol?
The IUPAC name of (3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-6-methyl-3-phenyl-4,7-dihydro-2H-azepin-3-ol (CID 11485113) is (3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-6-methyl-3-phenyl-4,7-dihydro-2H-azepin-3-ol.
What is the SMILES notation for (3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-6-methyl-3-phenyl-4,7-dihydro-2H-azepin-3-ol?
The canonical SMILES for (3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-6-methyl-3-phenyl-4,7-dihydro-2H-azepin-3-ol is CC1=CC[C@](O)(c2ccccc2)CN(C(C)(C)[C@@H]2CC[C@@H](C)C[C@H]2O)C1.
What is the InChIKey of (3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-6-methyl-3-phenyl-4,7-dihydro-2H-azepin-3-ol?
The InChIKey is GWKWVNGRIVJHJI-XMXZMMKCSA-N. The full InChI is InChI=1S/C23H35NO2/c1-17-10-11-20(21(25)14-17)22(3,4)24-15-18(2)12-13-23(26,16-24)19-8-6-5-7-9-19/h5-9,12,17,20-21,25-26H,10-11,13-16H2,1-4H3/t17-,20-,21-,23-/m1/s1.
What are the key properties of (3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-6-methyl-3-phenyl-4,7-dihydro-2H-azepin-3-ol?
(3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-6-methyl-3-phenyl-4,7-dihydro-2H-azepin-3-ol has a molecular weight of 357.54 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(1S,2R,4R)-2-hydroxy-4-methylcyclohexyl]propan-2-yl]-6-methyl-3-phenyl-4,7-dihydro-2H-azepin-3-ol is sourced from PubChem (CID 11485113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).